seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
IGWRREGIKYRRNELFLDVLESVNLLMSPQGQVLSAHVSGRVVMKSYLSGMPECKFGMNDKIVKQSIAIDDCTFHQCVRLSKERSISFIPPDGEFELMRYRTTKDIILPFRVIPLVREVGRTKLEVKVVIKSNFKPSLLAQKIEVRIPTPLNTSGVQVICMKGKAKYKASENAIVWKIKRMAGMKESQISAEIELLPTNDKKKWARPPISMNFEVPFAPSGLKVRYLKVFEPKLNYSDHDVIKWVRYIGRSGIYETRC | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])Cc1ccc(cc1)O | 72 | 4.142667 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O | -1.515112 |
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1ccccc1)CCc1ccc(c(c1)OC)OC | 3.9 | 5.408936 | CC[C@H]1CCCC[C@]1(O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1 | -0.703334 |
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSGHSLVPFINLLGIIYQIRDDYLNLKDFQMKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLDELLYIIDHLSE | OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc(c1)NS(=O)(=O)c1ccc2c(c1)cccc2)O)O | 0.08 | 7.09691 | O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O | 0.378791 |
ERFVKLLDQLHNSLRIDLSMYRNNFPASSPERLQDLKSTVDLLTSITFFRMKVQELQSPPRASQVVKDCVKACLNSTYEYIFNNCHELYGREYQTEEQGPSIKNLDFWSKLITLIVSIIEEDKNSYTPCLNQFPQELNVGKISAEVMWSLFAQDMKYAMEEHDKHRLCKSADYMNLHFKVKWLYNEYVAELPTFKDRVPEYPAWFEPFVIQWLDENEEVSRDFLHGALERDKKDGFQQTSEHALFSCSVVDVFSQLNQSFEIIKKLECPDPQIVGHYMRRFAKTISNVLLQYADIVSKDFASYCSKEKEKVPCILMNNTQQLRVQLEKMFEAMGGKELDAEASGTLKELQVKLNNVLDELSHVFATSFQPHIEECVRQMGDILSQVKGTGNVPASACSSVAQDADNVLQPIMDLLDSNLTLFAKICEKTVLKRVLKELWKLVMNTMERTIVLPPEFSKLKDHMVREEAKSLTPKQCAVVELALDTIKQYFHAGGVGLKKTFLEKSPDLQSLRYALSLYTQATDLLIK | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])Cc1ccc(cc1)O | 12.9 | 4.88941 | NC(=O)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O | -1.036391 |
MIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYTEQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDILLYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVFVDDSVKRY | Fc1ccc(cc1)CSc1nc2c([nH]1)c(=O)[nH]c(=N)[nH]2 | 0.3 | 6.522879 | N=c1[nH]c(=O)c2[nH]c(SCc3ccc(F)cc3)nc2[nH]1 | 0.010792 |
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | OCC[N@@H+]1CCN(C[C@H]1c1cccc(c1)NC(=O)Nc1c(F)cccc1N1CCCC1)c1ncnc2c1cc[nH]2 | 0.001 | 9 | O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CC[N@H+]2CCO)c1)Nc1c(F)cccc1N1CCCC1 | 1.598822 |
KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK | C(CC[N@@H+]1CC[C@@H](CC1)OC(c1ccccc1)c1ccccc1)CNc1ccc2n(n1)cnn2 | 0.61 | 6.21467 | c1ccc(C(OC2CC[NH+](CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1 | -0.186794 |
AKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLKGGYTERQRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDFGIPIRWTAPEAIAFRKFTSASDAWSYGIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQVVSALDKMIRNPASLKIVA | COC1=C[C@@H]2C(=NC(=N2)/C(=C/2\C(=O)Nc3c2cc(cc3)N[C@@H]2CC[N@H+](CC2)CC)/c2ccccc2)C=C1 | 0.765 | 6.116339 | CC[NH+]1CCC(Nc2ccc3c(c2)/C(=C(/C2=N[C@@H]4C=C(OC)C=CC4=N2)c2ccccc2)C(=O)N3)CC1 | -0.249833 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | Cc1nc2cccc(c2c(c1CSCc1cccc(c1)[C@@H](C(F)(F)F)O)N)F | 0.003 | 8.522879 | Cc1nc2cccc(F)c2c(N)c1CSCc1cccc([C@H](O)C(F)(F)F)c1 | 1.292949 |
NRAKIDSTTMKDPRVLNNLKLRELLLPKFTSLWEIQTEVTVDNRTILLTWMHLLCESFELDKSVFPLSVSILDRYLCKKQGTKKTLQKIGAACVLIGSKIRTVKPMTVSKLTYLSFTNLELINQEKDILEALKWDTEAVLATDFLIPLCNALKIPEDLWPQLYEAASTTICKALIQPNIALLSPGLICAGGLLTTIETDNTNCRPWTCYLEDLSSILNFSTNTVRTVKDQVSEAFSLYDLEIL | Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O | 0.85 | 6.070581 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 | -0.279167 |
KCFSRTVLAPGVVLIVQQGDLARLPVDVVVNASNEDLKHYGGLAAALSKAAGPELQADCDQIVKREGRLLPGNATISKAGKLPYHHVIHAVGPRWSGYEAPRCVYLLRRAVQLSLCLAEKYKYRSIAIPAISSGVFGFPLGRCVETIVSAIKENFQFKKDGHCLKEIYLVDVSEKTVEAFAEAVKTVFKGSLVSPGGLQMLLVKEGVQNAKTDVVVNSVPLDLVLSRGPLSKSLLEKAGPELQEELDTVGQGVAVSMGTVLKTSSWNLDCRYVLHVVAPEWRNGSTSSLKIMEDIIRECMEITESLSLKSIAFPAIGTGNLGFPKNIFAELIISEVFKFSSKNQLKTLQEVHFLLHPSDHENIQAFSDEFARRAN | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 6.4 | 5.19382 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.84124 |
EFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMRPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT | OC(=O)[C@@H]1C=CN=C2C1=NC(=C2)[C@H](c1ccccc1Cl)OCC1CCC(CC1)(F)F | 0.47 | 6.327902 | O=C(O)[C@@H]1C=CN=C2C=C([C@@H](OCC3CCC(F)(F)CC3)c3ccccc3Cl)N=C21 | -0.114204 |
AMQFDVTIEIPKGQRNKYEVDHETGRVRLDRYLYTPMAYPTDYGFIEDTLGDDGDPLDALVLLPQPVFPGVLVAARPVGMFRMVDEHGGDDKVLCVPAGDPRWDHVQDIGDVPAFELDAIKHFFVHYKDLEPGKFVKAADWVDRAEAEAEVQRSVERFKAG | CN(c1nc(nc(n1)c1cccn1c1ccccc1)N(C)C)C | 540 | 3.267606 | CN(C)c1nc(-c2cccn2-c2ccccc2)nc(N(C)C)n1 | -2.076095 |
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF | OC(=O)c1ccc(c(c1)O)O | 1,100 | 2.958607 | O=C(O)c1ccc(O)c(O)c1 | -2.274188 |
DKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRP | Cc1nc2c(O)cccc2c(=O)[nH]1 | 1.4 | 5.853872 | Cc1nc2c(O)cccc2c(=O)[nH]1 | -0.418095 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)NCCCC(=O)O | 2,200 | 2.657577 | N=C(N)NCCCC(=O)O | -2.467172 |
SVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAVGRHSFSPGTEGWIAPEMLSNPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFH | COc1cc(ccc1C(=O)N)c1cnc2n1nc(cc2)NC(C)C | 0.218 | 6.661543 | COc1cc(-c2cnc3ccc(NC(C)C)nn23)ccc1C(N)=O | 0.099687 |
FEIPDDVPLPAGWEMAKTSSGQRYFKNHIDQTTTWQDPRKAMLSQM | [NH3+]CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)[C@H](O)C)Cc1ccc(cc1)O)[C@H](O)C | 40 | 4.39794 | CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C[NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)O | -1.351462 |
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLAPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | CCOc1ccc2c(c1)ccc(c2)c1nn(c2c1c(N)ncn2)C(C)C | 20 | 4.69897 | CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1 | -1.158478 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ | CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CCC(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]OC(=C1)C)C)C | 1.9 | 5.721246 | CC1=C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)[NH2+]O1 | -0.503118 |
XMNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLATLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEK | CCOC(=O)COc1cccc(c1)C(=O)c1nonc1N | 1.6 | 5.79588 | CCOC(=O)COc1cccc(C(=O)c2nonc2N)c1 | -0.455272 |
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY | CCc1ccc(c(c1OCC[NH3+])C(=O)O)NS(=O)(=O)c1ccc(cc1)F | 0.046 | 7.337242 | CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OCC[NH3+] | 0.532863 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | C=CCNC=S | 1.1 | 5.958607 | C=CCNC=S | -0.350951 |
KTVTVRDLVVGEGAPKIIVSLMGKTITDVKSEALAYREADFDILEWRVDHFANVTTAESVLEAAGAIREIITDKPLLFTFRSAKEGGEQALTTGQYIDLNRAAVDSGLVDMIDLELFTGDDEVKATVGYAHQHNVAVIMSNHDFHKTPAAEEIVQRLRKMQELGADIPKIAVMPQTKADVLTLLTATVEMQERYADRPIITMSMSKTGVISRLAGEVFGSAATFGAVKKASAPGQISVADLRTVLTILHQA | O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O | 900 | 3.045758 | O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 | -2.218318 |
QVQLVQSGAEVKRPGSSVTVSCKASGGSFSTYALSWVRQAPGRGLEWMGGVIPLLTITNYAPRFQGRITITADRSTSTAYLELNSLRPEDTAVYYCAREGTTGWGWLGKPIGAFAHWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCCC[NH3+])CCCC[NH3+])NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@]1(C)CCCCCC[C@@](C)(NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC2=CN=C3[C@@H]2C=CC=C3)NC(=O)[C@@H](NC(=O)C)CC(=O)N)Cc2ccccc2)CC(=O)N)CC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC1=CN=C2[C@H]1C=CC=C2)CC(C)C | 0.046 | 7.337242 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]1(C)CCCCCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)CC)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@@H]23)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)O | 0.532863 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | NC1=NC2=NC(=N[C@H]2C(=N1)OCC1CCCCC1)c1ccccc1C | 18.200001 | 4.739929 | Cc1ccccc1C1=N[C@@H]2C(=N1)N=C(N)N=C2OCC1CCCCC1 | -1.13222 |
KAKAPRRTLDSYTVKPINKTVKPGDCVLMRPSDPSKPSYVAKIERIESDGRGPNVRVRVRWYYRPEESIGGRRQFHGSKEVFLSDHYDTQSADTIEGKCMVHSFKNYTKLDAVGNDDFFCRFEYNSSTGAFNPDRVAVYCKCEMPYNPDDLMVQCEGCSDWFHPACIEMSAEEAKRLDHFFCENC | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N | 20.6 | 4.686133 | C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H]([NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)O | -1.166708 |
CSPCQNQGKCKDEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | N#CN[C@@H](N[C@H]1CCCCN(C1=O)CC(=O)N1CCCC1)Nc1ccc2c(c1)cc(o2)C | 0.0065 | 8.187087 | Cc1cc2cc(N[C@@H](NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 1.07768 |
LWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR | OC(=O)Cc1cc(=O)oc2c1ccc(c2O)O | 4.8 | 5.318759 | O=C(O)Cc1cc(=O)oc2c(O)c(O)ccc12 | -0.761144 |
TQGPVHLNYRQKGVIDVFLHAWKGYRKFAWGHDELKPVSRSFSEWFGLGLTLIDALDTMWILGLRKEFEEARKWVSKKLHFEKDVDVNLFESTIRILGGLLSAYHLSGDSLFLRKAEDFGNRLMPAFRTPSKIPYSDVNIGTGVAHPPRSDSTVAEVTSIQLEFRELSRLTGDKKFQEAVEKVTQHIHGLSGKKDGLVPMFINTHSGLFTHLGVFTLGARADSYYEYLLKQWIQGGKQETQLLEDYVEAIEGVRTHLLRHSEPSKLTFVGELAHGRFSAKMDHLVCFLPGTLALGVYHGLPASHMELAQELMETCYQMNRQMETGLSPEIVHFNLYPQPGRRDVEVKPADRHNLLRPETVESLFYLYRVTGDRKYQDWGWEILQSFSRFTRVPSGGYSSINNVQDPQKPEPRDKMESFFLGETLKYLFLLFSDDPNLLSLDAYVFNTEAHPLPIWT | OC[C@H]1[NH2+]C[C@H]([C@H]([C@@H]1O)O)O | 20 | 4.69897 | OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O | -1.158478 |
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(SCC(=O)NCCc2ccccc2)nc2c1ncnc2N | 140 | 3.853872 | Nc1ncnc2c1nc(SCC(=O)NCCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.700252 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV | C[C@H](CS(=O)(=O)C)Nc1cccnc1C | 500 | 3.30103 | Cc1ncccc1N[C@H](C)CS(C)(=O)=O | -2.054668 |
FSNLAIYWGQGPNQLRLSHFCQETSLDIINIGFINYFPDMSPGHWPGSNFGNQCDGSVYVTNDGVVTKLLSGCHQIMEDIPICQAAGKKVLLSIGGAYPPDQSILSEDSAVAFATFLWGAFGPVAEGWEGPRPFGDVVVDGFDFDIEHNGGFGYATMVNTFRQYFNQVPERKFYLSAAPQCIIPDAQLSDAIFNAAFDFIWIQYYNTAACSAKSFIDTSLGTFNFDAWVTVLKASASKDAKLYVGLPASETAANQGYYLTPDEVESLVSTYMDRYPDTFGGIMLWEATASENNQIDGAPYADHMKDILLH | CNC(=N)NC(=O)NC | 79 | 4.102373 | CNC(=N)NC(=O)NC | -1.540944 |
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGCISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRCMKDDS | OC(=O)COc1ccc(cc1)c1ccc(cc1F)F | 270 | 3.568636 | O=C(O)COc1ccc(-c2ccc(F)cc2F)cc1 | -1.883111 |
GSSHHHHHHGSRRNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVATSRISDAHLADTMIGKAVEHMFETEDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMSLVGKQVEYAKEDGSKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLV | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N(C)C | 0.045 | 7.346787 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O)[C@@H](C)O | 0.538982 |
SVECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKEGFPITALREIKILQLLKHENVVNLIEICRTKAGSIYLVFDFCEHDLAGLLSNVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKLADFGLARAFSLPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDPMPSDLKGM | N#Cc1cnc(nc1c1sc(nc1C)NC)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C | 0.022 | 7.657578 | CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1 | 0.738223 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGALNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH | N=C1OC[C@@]2(N1)[C@H]1CCOC[C@@H]1Oc1c2cc(cc1)c1cncc(c1)Cl | 1 | 6 | N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12 | -0.324415 |
MLTMKDIIRDGHPTLRQKAAELELPLTKEEKETLIAMREFLVNSQDEEIAKRYGLRSGVGLAAPQINISKRMIAVLIPDDGSGKSYDYMLVNPKIVSHSVQEAYLPTGEGCLSVDDNVAGLVHRHNRITIKAKDIEGNDIQLRLKGYPAIVFQHEIDHLNGVMFYDHIDKDHPLQPHTDAVEVLE | CCCC[C@@H](C(=O)[C@H](C(C)C)NC(=O)Nc1ccccc1F)CN(C=O)O | 0.0351 | 7.454693 | CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C | 0.608158 |
LGSMEDYTKIEKIGEGTYGVVYKGRHKTTGQVVAMKKIRLESEEEGVPSTAIREISLLKELRHPNIVSLQDVLMQDSRLYLIFEFLSMDLKKYLDSIPPGQYMDSSLVKSYLYQILQGIVFCHSRRVLHRDLKPQNLLIDDKGTIKLADFGLARAFGIPIRVYTHEVVTLWYRSPEVLLGSARYSTPVDIWSIGTIFAELATKKPLFHGDSEIDQLFRIFRALGTPNNEVWPEVESLQDYKNTFPKWKPGSLASHVKNLDENGLDLLSKMLIYDPAKRISGKMALNHPYFND | CC(n1c(C)ncc1c1ccnc(n1)Nc1ccc(cc1)S(=O)(=O)C)C | 4.4 | 5.356547 | Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C | -0.736919 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKP | OC(=O)[C@@]1(CC[C@H](CC1)Oc1cccc(c1F)Cl)Cc1cccc(n1)Nc1nccs1 | 0.00001 | 11 | O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 | 2.88098 |
HTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQ | CCc1c(cnc(c1c1ccc(cc1)O)N)C1=CC=C2C(=CN=N2)C1 | 0.43 | 6.366531 | CCc1c(C2=CC=C3N=NC=C3C2)cnc(N)c1-c1ccc(O)cc1 | -0.089439 |
NAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSISENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINELKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILTYVYGKETPDGIKITLDNLTMQELGYSSGIAHSSAVSRIISKLKQEKVIVYKNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN | OC(=O)[C@@H]1CSc2n1c(=O)cc(c2N(C)C)Cc1cccc(c1C)C | 3 | 5.522879 | Cc1cccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)O)c1C | -0.630287 |
SEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFLNKMTEAQEDGQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTEKTVWDWELMN | CCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 6.3 | 5.200659 | CCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.836855 |
CHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSS | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](OP(=O)(O)O)C)CO)CCC(=O)N)[NH3+] | 0.28 | 6.552842 | CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)OP(=O)(O)O | 0.03 |
SHYTDNRYKMMECIKDAGRPFYPHKFKISMSLPAYALKYGNVENGYIDKDTTLSLSGRVTSIRSSSSKLIFYDIFCEEQKVQIIANIMEHDISTGEFSVSHSEIRRGDVVGFTGFPGKSKRGELSLFSKSVVLLSPCYHMLPTAISGLKDQEVRYRQRYLDLMLNEESRKVFKLRSRAIKYIRNYFDRLGFLEVETPMLNMIYGGAAARPFITYHNELETQLYMRIAPELYLKQLIVGGLDKVYEIGKNFRNEGIDLTHNPEFTAMEFYMAYADYYDLMDLTEELISGLVLEIHGSLKIPYHPDGPEGKCIEIDFTTPWKRFSFVEEIESGLGEKLKRPLDSQENIDFMVEMCEKHEIELPHPRTAAKLLDKLAGHFVETKCTNPSFIIDHPQTMSPLAKWHREKPEMTERFELFVLGKELCNAYTELNEPLQQRKFFEQQADAKASGDVEACPIDETFCLALEHGLPPTGGWGLGIDRLIMFLADKNNIKEVILFPAMRN | Fc1ccc2c(c1)c(=O)cc(o2)C(=O)NCC1(O)CCC(CC1)(F)F | 0.13 | 6.886056 | O=C(NCC1(O)CCC(F)(F)CC1)c1cc(=O)c2cc(F)ccc2o1 | 0.243617 |
PLAAGAVILRRFAFNAAEQLIRDINDVASQSPFRQMVTPGGYTMSVAMTNCGHLGWTTHRQGYLYSPIDPQTNKPWPAMPQSFHNLCQRAATAAGYPDFQPDACLINRYAPGAKLSLHQDKDEPDLRAPIVSVSLGLPAIFQFGGLKRNDPLKRLLLEHGDVVVWGGESRLFYHGIQPLKAGFHPLTIDCRYNLTFRQAGK | OC(=O)[C@@H](NC(=O)C(=O)O)CSCc1cccc(c1)N(=O)=O | 5.2 | 5.283997 | O=C(O)C(=O)N[C@@H](CSCc1cccc([N+](=O)[O-])c1)C(=O)O | -0.78343 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | OCCCc1ccc(cc1)OCc1ccccc1 | 150 | 3.823909 | OCCCc1ccc(OCc2ccccc2)cc1 | -1.719461 |
RAGLSKLPDLKDAEAVQKFFLEEIQLGEELLAQGDYEKGVDHLTNAIAVCGQPQQLLQVLQQTLPPPVFQMLLTKLPTISQRIVSAQSLGEDDVE | [NH3+]CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)CO)CC(C)C)CC(C)C)CCCNC(=N)N)CO)CC(C)C)CCCNC(=N)N | 20 | 4.69897 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O | -1.158478 |
HHAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVHKRGNDWVVCGVHAAATKSGNTVVCAVQ | CCCCCCCCS(=O)(=O)N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)CC1CCCCC1 | 1.1 | 5.958607 | CCCCCCCCS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O | -0.350951 |
RAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | N=Cc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CC[NH+](CC1)C | 0.001 | 9 | C[NH+]1CCN(c2ccc(Cc3cc4cnc(C=N)nc4n3C3CCCCC3)cc2)CC1 | 1.598822 |
RNFNNLTKGLCTINSWHIYGKDNAVRIGESSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKSRMSICISGPNNNASAVVWYNRRPVAEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPADTRIYYFKEGKILKWESLTGTAKHIEECSCYGERTGITCTCKDNWQGSNRPVIQIDPVAMTHTSQYICSPVLTDNPRPNDPNIGKCNDPYPGNNNNGVKGFSYLDGANTWLGRTISTASRSGYEMLKVPNALTDDRSKPIQGQTIVLNADWSGYSGSFMDYWAEGDCYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWNWPDGAKIEYFL | CCC([C@@H]([C@H]1[C@H](NC(=N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC | 0.1847 | 6.733533 | CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N | 0.145838 |
GSHMSKEPRDPDQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKTMSERLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFSKIKEAGLIDK | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)CCCC[NH3+])Cc1ccc(cc1)O)CCCNC(=N)N)CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CO)[NH3+])CCCCNC(=O)C | 402 | 3.395774 | CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(=O)O | -1.993929 |
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIIQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA | N#C/C=C/c1cc(C)c(c(c1)C)Oc1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccc(cc2)S(=O)(=O)N)nc2c1scc2 | 0.038 | 7.420217 | Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 | 0.586056 |
DLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS | CCN(c1ccc2c(c1)oc(=O)cc2C)CC | 0.76 | 6.119186 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | -0.248007 |
IPEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSEQELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREKGPYAAKTDGVRQVQPYNQGALLYSIANQPVSVVLQAAGKDFQLYRGGIFVGPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVCGLYTSSFYPVKN | O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)C)C)C(C)C)C(C)C)CCC(=O)N)CCC(=O)O | 10 | 5 | CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C | -0.965494 |
CSPCQNQGKCKDEYTCTCLEGFEGKNCELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLE | N#C/C(=C(/NC1=CC=C[C@H]2C1=NC=C2Cl)\N[C@H]1CCCCN(C1=O)CC(=O)N1CCCC1)/C(=O)OC | 0.0089 | 8.05061 | COC(=O)/C(C#N)=C(\NC1=CC=C[C@@H]2C(Cl)=CN=C12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O | 0.990188 |
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM | C[C@@H]1Nc2ccccc2NC1=O | 91 | 4.040958 | C[C@@H]1Nc2ccccc2NC1=O | -1.580315 |
PEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHIYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPG | CCC(=O)Nc1ccccc1Nc1nc(ncc1C(F)(F)F)Nc1cncc(c1)OC | 0.008 | 8.09691 | CCC(=O)Nc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C(F)(F)F | 1.01987 |
PKALIVYGSTTGNTEYTAETIARELADAGYEVDSRDAASVEAGGLFEGFDLVLLGCSTWGDDSIELQDDFIPLFDSLEETGAQGRKVACFGCGASSYEYFCGAVDAIEEKLKNLGAEIVQDGLRIDGDPRAARDDIVGWAHDVRGAI | O=c1[nH]c(=O)c2-c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C | 0.00079 | 9.102373 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | 1.664451 |
DGGMWLMQQINGQVARMKSLGMQLEAADIYNPNGSSLKDAVVMFDGGCTGVLVSNQGLLLTNHHCGYDQIQKHSSVQHNYLKDGFWSYSLAEELVNPGLEVEIVDEITDVTAAVKKELERIKKPSGLEFLSPRYLSSLAPEIVGKKAASRPGYRYEIKAFYGGNRYYMFTKKVFRDVRLVAAPPSSIGKFGSDTDNWAWPRHTGDFSIFRLYADKNGNPAEYSKDNVPYRPKRWVKVNAQGVKEGDFALIMGYPGTTYKFFTADEVTEWSEIDNNIRIEMRGILQDVMLREMLAINIMYAAKYASSQNGYKRAQGANWAIRRRSLREIKLAQQQEVLAWAKQKGIATTEEAVRAISKAIEGRQDLRMRQRYLLEGILMGIEMSNAPAADSDIADHWDDPARREAGLQSIRKQFEAFFKDQLAIALLTRYAERIPAEKQPISIREGIAEYGSAKAYVEMIFDKSIYASRERFEEFMKNPDRDRLLRDPMSRFAASVAYEHQKLAKEVAAFDAPLAAAQRSYVASVLDMKGQPNLAPDANLTLRFTYGEIKGYQPRDVVTYGAKSTLEGVMEKEDPNNWEYVVDPKLKALYEAKNYGRYANSDGSMPVNFCATTHTTGGNAGSPVMNARGELIGLNFDRNWEGVGGDIEYLPNYQRSIILDIRYLLFIIDKFAGCQRLIDEIQPQF | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)O)[NH3+])C | 2.8 | 5.552842 | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C | -0.611079 |
KRQQRSNKPSSEYTCLGHLVNLIPGKEQKVEITNRNVTTIGRSRSCDVILSEPDISTFHAEFHLLQMDVDNFQRNLINVIDKSRNGTFINGNRLVKKDYILKNGDRIVFGKSCSFLFKYASSSSTDIENDDEKVSSESRSY | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CO)CCC(=O)N)CCC(=O)N)CCC(=O)N)[C@H](OP(=O)(O)O)C)NC(=O)[C@H](CC(=O)N)[NH3+])C | 0.3 | 6.522879 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)OP(=O)(O)O)[C@@H](C)OP(=O)(O)O | 0.010792 |
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | O=C1NC(=O)/C(=C/c2cccc(c2)c2cncc(n2)N[C@@H]2CC[C@H](CC2)[NH3+])/S1 | 0.00047 | 9.327902 | [NH3+][C@H]1CC[C@H](Nc2cncc(-c3cccc(/C=C4\SC(=O)NC4=O)c3)n2)CC1 | 1.809033 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Brc1cccc(c1)c1cc(NCc2ccncc2)n2c(n1)ncn2 | 26 | 4.585027 | Brc1cccc(-c2cc(NCc3ccncc3)n3ncnc3n2)c1 | -1.231524 |
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | COCCCOc1cc(ccc1OC)C(=O)N(C(C)C)C[C@@H]1C[NH2+]C[C@H]1Cc1ccccc1 | 0.17 | 6.769551 | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)C(C)C)ccc1OC | 0.168928 |
DWDLVQTLGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLK | [NH3+]C[C@@H]1OCCN(C1)C1=NC=NC2=NC=C([C@@H]12)c1cccc(c1)CO | 0.43 | 6.366531 | [NH3+]C[C@H]1CN(C2=NC=NC3=NC=C(c4cccc(CO)c4)[C@H]32)CCO1 | -0.089439 |
ETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQ | CSCC[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1(CC1)C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)CC1=c2ccc(cc2=NC1)Cl)Cc1ccc(cc1)CP(=O)(O)O)(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C | 0.005 | 8.30103 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](CC1=c2ccc(Cl)cc2=NC1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)O)CC1 | 1.150727 |
MDEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQVALPLNINHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDKVVEFLSGSYAGLSLSSRRCDTPFKHVALCSVGRRRGTLAVYGRDPEWVTQRFPDLTAADRDGLRAQWQRCGGDPFRSDSYGLLGNSVDALYIRERLPKLRYDKQLVGVTERESYVKA | OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C(=O)O)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)CC(=O)N(C)C)C | 15 | 4.823909 | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)CO)C(C)(C)C(=O)O)C(C)C | -1.078382 |
SQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDAAQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQ | OC[C@@H](C(=O)N[C@H](C(=O)N[C@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)Cc1ccc(cc1)O)CC1=CN=C2[C@@H]1C=CC=C2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(C)C)CC(C)C)Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)NC(=O)C | 0.0099 | 8.004365 | CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O | 0.960541 |
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYITAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHS | N#Cc1ccc(cc1)[C@](c1cncn1C)(c1oc2c(c1)cc(cc2c1cccc(c1)C#N)N(=O)=O)O | 0.0028 | 8.552842 | Cn1cncc1[C@@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1 | 1.312158 |
EQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQE | OS(=O)(=O)CCC[NH+]1CCOCC1 | 0.14 | 6.853872 | O=S(=O)(O)CCC[NH+]1CCOCC1 | 0.222984 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSL | OC(=O)/C=C/c1cnc(nc1)N | 1,500 | 2.823909 | Nc1ncc(/C=C/C(=O)O)cn1 | -2.36054 |
GSDLPAGWMRVQDTSGTYYWHIPTGTTQWEPPGRASP | CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1C=CCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC=CN1C(=O)[C@@H]1CCC[NH2+]1)C | 124 | 3.906578 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1C=CCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC=CN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O | -1.666463 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | COc1cc(ccc1OCc1ccccc1)[C@H](C(=O)N[C@@H](c1ccccc1)C(=O)O)Nc1ccc(cc1)C(=N)N | 0.004 | 8.39794 | COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1OCc1ccccc1 | 1.212854 |
MDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSKTGTLTQNRMTVAHMWSDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLCNRAVFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKIVEIPFNSTNKYQLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKEQPLDEELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVNFPLDNLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQLDDILKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPASKKADIGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLTSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAESDIMKRQPRNPKTDKLVNEQLISMAYGQIGMIQALGGFFTYFVILAENGFLPIHLLGLRVNWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTPFFVTIVVVQWADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVALRMYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY | OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O | 0.003 | 8.522879 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 1.292949 |
QVLKARIMDAAIKRMKKDDHRDFAGELEVLCKLGHHPNIINLLGACEHYLAIEYAPHGNLLDFLRKSRVLETDPAFAIANSTASTLSSQQLLHFAADVARGMDYLSQKQFIHRDLAARNILVGENYVAKIADFGLMGRLPVRWMAIESLNYSVYTTNSDVWSYGVLLWEIVSLGGTPYCGMTCAELYEKLPQGYRLEKPLNCDDEVYDLMRQCWREKPYERPSFAQILVSLNRMLEERKTYVNTTLYEKFTYAGI | O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)Nc1ncccc1c1ccncn1)C | 0.017 | 7.769551 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 | 0.810007 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C | 0.000001 | 11.886057 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 3.449012 |
MDTSKLKPNDPRVKYETKQIRGKTYSYILGEPAGPKLETVVLVHGWPDMAFGWRHQIPYLMSLGFQVVAPNMLGYAGTDAPRDLSQFTLKSVSADIAELARSFVGQDGQIVLGGHDWGGAVVWRTAYYHPELVKAVFSVCTPLHPLSAEYKPLEDIVAAGHMLNFKYQLQLKGPDVEARIQGKDMLRRFFRAMFGGRGPNGEAGFSTSDGVHFDVLDKIGAPPLLDEQELEYYVEQYALQEAPELRGPLNWYRTRELNAKDEMDRAKNGPPLRFEMPALFVAASKDNALPPAMSKGMDAFYKDLTRAEVDATHWALTQAGDEVNRVIGEWLNKALG | CCCCCCCCC(=O)NCCCCCCCC(=O)N | 0.1388 | 6.857611 | CCCCCCCCC(=O)NCCCCCCCC(N)=O | 0.225381 |
GPLSLSVDAFKILDPKWEFPRKNLVLGKTLGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYGSLRGFLRESRALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR | O=C1Nc2c(/C/1=C/c1[nH]c(cc1C)C)cccc2 | 0.17 | 6.769551 | Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1 | 0.168928 |
IVCHTTATSPISAVTCPPGENLCYRKMWCDAFCSSRGKVVELGCAATCPSKKPYEEVTCCSTDKCNPHPKQRPG | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C(C)C)CC1=CN=C2[C@@H]1C=CC=C2)CC1=NC=NC1)[NH3+] | 1.4 | 5.853872 | CC(C)[C@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O | -0.418095 |
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIQLDEREHTIEEWKELIYKEVMNS | O=C(Nc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nccc(n1)c1cccnc1)CCC[NH+](C)C | 0.709 | 6.149354 | C[NH+](C)CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1 | -0.228667 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | O=C(n1cccc1)NCCC(c1ccccc1)c1ccccc1 | 0.086 | 7.065502 | O=C(NCCC(c1ccccc1)c1ccccc1)n1cccc1 | 0.358656 |
MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL | O=C1C[C@H](S(=O)(=O)N1)c1ccc(cc1)C[C@@H](c1nc2c([nH]1)cccc2)NS(=O)(=O)c1ccc2c(c1)OCCN2C | 0.059 | 7.229148 | CN1CCOc2cc(S(=O)(=O)N[C@@H](Cc3ccc([C@@H]4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)ccc21 | 0.463566 |
DRGVSTFSPEGRLFQVEYSLEAIKLGSTAIGIATKEGVVLGVEKRATSPLLESDSIEKIVEIDRHIGCAMSGLTADARSMIEHARTAAVTHNLYYDEDINVESLTQSVCDLALRFGEGASGEERLMSRPFGVALLIAGHDADDGYQLFHAEPSGTFYRYNAKAIGSGSEGAQAELLNEWHSSLTLKEAELLVLKILKQVMEEKLDENNAQLSCITKQDGFKIYDNEKTAELIKELKEKEAAE | O=C(C[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1C)Cc1ccncc1)NC(=O)C(=O)C1=c2ccccc2=NC1)NCC(C)(C)C | 0.0012 | 8.920818 | Cc1ccccc1CNC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)C1=c2ccccc2=NC1 | 1.54806 |
HGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGPEWYQVELKAFQATQQK | C[N@@H+]1CC/C(=C/2\c3ccccc3C=Cc3c2cccc3)/CC1 | 15 | 4.823909 | C[NH+]1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 | -1.078382 |
KSAVVLCMDVGLAMSHSNQGKESPFEQAKKVMMLFLQRQVFAESKDEIAVVLYGTDTTDNALAREDQYENISVHRHLMLPDFDLLEQIENVVEPGSVQADFLDALIVSMDLLQKETLGKKYTRLHIAVFSDLSSPFSVDQLEVIIANLKKAEITLQFFLPFSVDGPGKGLSDQQKEGIEMVRKIMFSLDGEEGLSEVFTFRDSLERLSI | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(=N)N)CCC)CCCNC(=N)N)CC(C)C | 0.131 | 6.882729 | CCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)CC | 0.241484 |
LPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVI | OCC1CCN(CC1)c1nccnc1OC1CN(C1)c1ccc2c(n1)cccc2 | 0.0024 | 8.619789 | OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 | 1.355076 |
VRWKIIESSYTFIDPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRQLSSRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVRLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQE | CONC(=O)c1cn(C2CCCCC2)c2c(c1=O)cnc(n2)Nc1ccc(cc1)CC[NH+]1CCCC1 | 0.0041 | 8.387217 | CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O | 1.205979 |
DMWIERTADISWESDAEITGSSERVDVRLDDDGNFQLMNDPGAGGGG | [NH3+]CCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)CO)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)cccc2)CCCC[NH3+] | 0.041 | 7.387216 | N=C(N)NCCC[C@@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)c1ccc2ccccc2c1 | 0.5649 |
TAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN | Nc1ncnc2c1c(nn2CC(O)(C)C)c1ccc2c(c1)ccc(c2)O[C@@H]1C=C1 | 0.001 | 9 | CC(C)(O)Cn1nc(-c2ccc3cc(OC4C=C4)ccc3c2)c2c(N)ncnc21 | 1.598822 |
AITHHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYAMKVLKKATLKVRDRVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDEEGHIKLTDFGLSKESIDHEKKAYSFCGTVEYMAPEVVNRRGHTQSADWWSFGVLMFEMLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLRMLFKRNPANRLGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKPTFYFDP | COc1cc(Nc2oc3c(n2)cccc3c2c(F)cccc2OC)cc(c1OC)OC | 0.02 | 7.69897 | COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1OC | 0.764759 |
HHDITFRNIRFRYKPDSPVILDNINLSIKQGEVIGIVGRSGSGKSTLTKLIQRFYIPENGQVLIDGHDLALADPNWLRRQVGVVLQDNVLLNRSIIDNISLANPGMSVEKVIYAAKLAGAHDFISELREGYNTIVGEQGAGLSGGQRQRIAIARALVNNPKILIFDEATSALDYESEHVIMRNMHKICKGRTVIIIAHRLSTVKNADRIIVMEKGKIVEQGKHKELLSEPESLYSYLYQLQSD | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@@]1(O2)[C@H](C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O)CO[P@](=O)(OP(=O)(O)O)O | 1.2 | 5.920819 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H]2O[C@@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@@H]3[N+](=O)[O-] | -0.375176 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDA | Brc1cccc2c1cccn2 | 40.189999 | 4.395882 | Brc1cccc2ncccc12 | -1.352781 |
GVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP | CCNC(=O)N1CCc2c(C1)sc(c2C(=O)OCC)NC(=O)Cc1ccccc1 | 0.027 | 7.568636 | CCNC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)OCC)C1 | 0.681205 |
DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI | Nc1nc2ncn(c2c(=O)[nH]1)C | 0.12 | 6.920819 | Cn1cnc2nc(N)[nH]c(=O)c21 | 0.265902 |
EEVVVRTESGWIRGLKRRAEGNKSYASFRGVPYAKQPLGELRFKELQPLEPWQDELDATQEGPVCQQTDVLYGRIMRPRGMSEACIHANIHVPYYALPRDGLPVLVFIHGGGFAFGSGDSDLHGPEYLVSKDVIVITFNYRLNVYGFLSLNSTSVPGNAGLRDMVTLLKWVQRNAHFFGGRPDDVTLMGQSAGAAATHILSLSKAADGLFRRAILMSGTSSSAFFTTNPVFAQYINKLFVTNIGITATDPEEIHQKLIEMPAEKLNEANRFLLEQFGLTTFFPVVESPINGVTTILDGDPEQLIAKGRGKHIPLIIGFTDAECEIFRRQFEQIDIVSKIKENPGILVPLSVLFSSAPDTVAEITKAMHEKYFKKSVDMEGYIELCTDSYFMYPAISLAIKRARSNGAPVYLYQFSFDGDYSVFREVNHLNFEGAGHIEDLTYVFRTNSMLGGHASFPPHDKDDHMKYWMTSFITNFMKYSNPVTDAKLWPEVRADNLRYQDIDTPDVYQNVKPHSEQRDMLDFFDSIYNW | CCCCCCCCSC[C@H](C(F)(F)F)O | 0.022 | 7.657578 | CCCCCCCCSC[C@@H](O)C(F)(F)F | 0.738223 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | [NH3+][C@@H](CC1=CN=C2C1=CCC=C2)COc1cncc(c1)c1ncc2c(c1)CN=N2 | 0.11 | 6.958607 | [NH3+][C@H](COc1cncc(-c2cc3c(cn2)N=NC3)c1)CC1=CN=C2C=CCC=C12 | 0.290128 |
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSL | CNC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2c1cc(C(F)F)c(c2)c1cnn(c1)C | 0.00094 | 9.026872 | CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1 | 1.616049 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)Nc1nnc(s1)S(=O)(=O)N | 0.012 | 7.920819 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0.906981 |
RKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLIDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | [NH3+]C[C@@]1(CC[C@@H](CC1)OC/C=C/c1ccccc1)c1ccccc1 | 11.9 | 4.924453 | [NH3+]C[C@]1(c2ccccc2)CC[C@H](OC/C=C/c2ccccc2)CC1 | -1.013925 |
QCQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHSS | O[C@@H]1C[N@@H+]2[C@@H]([C@@H]1O)[C@H](O)CC[C@@H]2CCc1ccc(cc1)C(C)(C)C | 0.25 | 6.60206 | CC(C)(C)c1ccc(CC[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1 | 0.061553 |
Subsets and Splits